[Pw_forum] Convergence not achieved after 100 iterations

[Axel Kohlmeyer]

On Thu, Nov 7, 2013 at 8:40 PM, Chukwuemeka Okoye <okoyecmi at yahoo.com> wrote:
> Dear All,
>
> I ran an 'scf ' calculation that did not converge after 100 iterations.
> Perhaps this is the maximum number allowed in the code.
>  Please how do I make it to run over more than 100 iteration?.

please note that a calculation with so many iterations is almost
always a sign of a bad input, a typo, a misplaced flag or a bad model,
which cannot be cured by increasing the number of iterations. there
are some cases that are notoriously difficult to converge, but the
vast majority should easily converge in less than a few 10s of
iterations.

axel.

>
> Thanks
>
> Chukwuemeka Okoye
>
> =========
>
>
> Chukwuemeka M I Okoye
> Department of Physics and Astronomy,
> University of Nigeria,
> Nsukka.
> Enugu State,
> NIGERIA.
> Phone: +234-7038766990
> +234-8053310658
> E-mail: okoyecmi at yahoo.com, cmi.okoye at unn.edu.ng
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.